3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C20H30N4O2S2 — CID 109420806

IUPAC3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C20H30N4O2S2/c1-15-23-17(14-27-15)13-24(6)19(21-5)22-11-12-28(25,26)18-9-7-16(8-10-18)20(2,3)4/h7-10,14H,11-13H2,1-6H3,(H,21,22)
InChIKeyFGHOKLHSFKWURS-UHFFFAOYSA-N
MW422.62 g/mol
LogP3.23
Rot. Bonds6

About 3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109420806) has the molecular formula C20H30N4O2S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109420806
Molecular FormulaC20H30N4O2S2
Molecular Weight422.62 g/mol
Exact Mass422.18
IUPAC Name3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C20H30N4O2S2/c1-15-23-17(14-27-15)13-24(6)19(21-5)22-11-12-28(25,26)18-9-7-16(8-10-18)20(2,3)4/h7-10,14H,11-13H2,1-6H3,(H,21,22)
InChIKeyFGHOKLHSFKWURS-UHFFFAOYSA-N
XLogP3.23
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420918
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420853
1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422112
3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422304
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109420958
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489
1,2-dimethyl-3-[(4-methylsulfonylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422167
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 109421671
3-[3-(methanesulfonamido)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425091
1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425049
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
CID 109423421
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109420806) is 3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is FGHOKLHSFKWURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S2/c1-15-23-17(14-27-15)13-24(6)19(21-5)22-11-12-28(25,26)18-9-7-16(8-10-18)20(2,3)4/h7-10,14H,11-13H2,1-6H3,(H,21,22).
What are the key properties of 3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 422.62 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109420806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).